CID 6483667

Carbamic acid, [(1s,2s)-3-[(2s)-2,3-dihydro-3-oxo-2-(phenylmethyl)-4-[(3ar,8as)-3,3a,8,8a-tetrahydro-2-oxo-2h-indeno[1,2-d]oxazol-8-yl]-1h-pyrrol-2-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C36H39N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@]2(C(=O)C(=CN2)C3[C@H]4[C@@H](C5=CC=CC=C35)NC(=O)O4)CC6=CC=CC=C6)O
InChI
InChI=1S/C36H39N3O6/c1-35(2,3)45-34(43)38-27(18-22-12-6-4-7-13-22)28(40)20-36(19-23-14-8-5-9-15-23)32(41)26(21-37-36)29-24-16-10-11-17-25(24)30-31(29)44-33(42)39-30/h4-17,21,27-31,37,40H,18-20H2,1-3H3,(H,38,43)(H,39,42)/t27-,28-,29?,30+,31-,36-/m0/s1
InChIKey
RIDJCWKCTUHQCR-WFEIIFAMSA-N
Compound name
tert-butyl N-[(2S,3S)-4-[(2S)-4-[(3aS,8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-4-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

609.2839 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.29118 241.7
[M+Na]+ 632.27312 241.6
[M-H]- 608.27662 250.5
[M+NH4]+ 627.31772 245.6
[M+K]+ 648.24706 238.2
[M+H-H2O]+ 592.28116 234.5
[M+HCOO]- 654.28210 248.5
[M+CH3COO]- 668.29775 245.0
[M+Na-2H]- 630.25857 235.3
[M]+ 609.28335 240.9
[M]- 609.28445 240.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.